Molecular dynamics simulation of condensed-phase chiral molecular propellers

M. Yoneya, Y. Tabe, H. Yokoyama

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Abstract

Molecular dynamics simulations were performed for an axial-chiral liquid crystalline (LC) monolayer under trans-monolayer gas flow. The rotational dynamics of the monolayer chiral LC molecule along its long-molecular axis were analyzed at the molecular level. We found a precise correspondence between the flow-driven molecular rotation direction and molecular chirality as well as between the rotation direction and the trans-monolayer flow direction. The rotational direction exactly corresponded to what was expected in the proposed chiral molecular propeller model (Tabe, Y.; Yokoyama, H. Nat. Mater. 2003, 2, 806). Among the four trans-monolayer gas species we investigated, we found argon to be the most efficient at driving the chiral molecular propeller and helium the least efficient.

Original languageEnglish
Pages (from-to)8320-8326
Number of pages7
JournalJournal of Physical Chemistry B
Volume114
Issue number25
DOIs
Publication statusPublished - 2010 Jul 1

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ASJC Scopus subject areas

  • Physical and Theoretical Chemistry
  • Surfaces, Coatings and Films
  • Materials Chemistry

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